N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide

C21H19ClN2O3 — CID 166635272

IUPACN-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)C1COC1
InChIInChI=1S/C21H19ClN2O3/c1-2-19(25)24(18-10-6-9-17(22)11-18)20(16-13-27-14-16)21(26)23-12-15-7-4-3-5-8-15/h1,3-11,16,20H,12-14H2,(H,23,26)
InChIKeyJPTYPASJKSHNMI-UHFFFAOYSA-N
MW382.85 g/mol
LogP2.64
Rot. Bonds6

About N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide

N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide (PubChem CID 166635272) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
PubChem CID166635272
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC NameN-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)C1COC1
InChIInChI=1S/C21H19ClN2O3/c1-2-19(25)24(18-10-6-9-17(22)11-18)20(16-13-27-14-16)21(26)23-12-15-7-4-3-5-8-15/h1,3-11,16,20H,12-14H2,(H,23,26)
InChIKeyJPTYPASJKSHNMI-UHFFFAOYSA-N
XLogP2.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 6470463
N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166626530
N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166627161
N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166629064
4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide
CID 166629237
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630463
N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166631250
N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166632671
N-(3-chlorophenyl)-N-[2-[(2-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]prop-2-ynamide
CID 166633429
N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166633879
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 16232647
Eubulus-A80
CID 166600353

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
The IUPAC name of N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide (CID 166635272) is N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide is C#CC(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)C1COC1.
What is the InChIKey of N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
The InChIKey is JPTYPASJKSHNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-2-19(25)24(18-10-6-9-17(22)11-18)20(16-13-27-14-16)21(26)23-12-15-7-4-3-5-8-15/h1,3-11,16,20H,12-14H2,(H,23,26).
What are the key properties of N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide has a molecular weight of 382.85 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide is sourced from PubChem (CID 166635272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).